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PUBCHEM-ZINC05687040

 MMsINC code: MMs03348404
Type: Neutral
Formula: C14H19N3OS
SMILES:   S(CCN1CCCC1)c1[nH]c2cc(OC)ccc2n1
InChI:   InChI=1/C14H19N3OS/c1-18-11-4-5-12-13(10-11)16-14(15-12)19-9-8-17-6-2-3-7-17/h4-5,10H,2-3,6-9H2,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.392 g/mol  logS: -3.92837  SlogP: 2.7594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211256  Sterimol/B1: 3.07717  Sterimol/B2: 3.11354  Sterimol/B3: 3.22573
  Sterimol/B4: 5.46197  Sterimol/L: 18.5688 
 
 Surface and Volume Properties
  Accessible surface: 544.414  Positive charged surface: 403.523  Negative charged surface: 140.89  Volume: 272.125
  Hydrophobic surface: 441.637  Hydrophilic surface: 102.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03348405
PUBCHEM-ZINC05687040